PDB-7b69: BK Polyomavirus VP1 pentamer core(residues 26-299) mutant C104S

ID or keywords:

Entry

Database: PDB / ID: 7b69

Title

BK Polyomavirus VP1 pentamer core(residues 26-299) mutant C104S

Components

Major capsid protein VP1

Keywords

VIRAL PROTEIN /

Polyomavirus /

Capsid protein

Function / homology

Function and homology information

caveolin-mediated endocytosis of virus by host cell / T=7 icosahedral viral capsid / host cell nucleus / virion attachment to host cell / structural molecule activity
Similarity search - Function

Biological species

BK polyomavirus

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.474 Å

Authors

Osipov, E.M. / Beelen, S. / Strelkov, S.V.

Funding support

Belgium, 1items

Citation

Journal: Rsc Chem Biol / Year: 2022
Title: Discovery of novel druggable pockets on polyomavirus VP1 through crystallographic fragment-based screening to develop capsid assembly inhibitors.
Authors: Osipov, E.M. / Munawar, A.H. / Beelen, S. / Fearon, D. / Douangamath, A. / Wild, C. / Weeks, S.D. / Van Aerschot, A. / von Delft, F. / Strelkov, S.V.

History

Deposition	Dec 7, 2020	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 22, 2022	Provider: repository / Type: Initial release
Revision 1.1	Aug 31, 2022	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.2	Jan 31, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7b69.cif.gz	575.6 KB	Display	PDBx/mmCIF format
PDB format	pdb7b69.ent.gz		Display	PDB format
PDBx/mmJSON format	7b69.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/b6/7b69 ftp://data.pdbj.org/pub/pdb/validation_reports/b6/7b69	HTTPS FTP

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Related structure data

Related structure data	7b6aC 7b6cC 4mj0S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#47 - Nov 2003 Simian Virus 40 similarity (4) #221 - May 2018 Human Papillomavirus and Vaccines similarity (1) #200 - Aug 2016 Quasisymmetry in Icosahedral Viruses similarity (5)

Deposited unit

AAA: Major capsid protein VP1

BBB: Major capsid protein VP1

CCC: Major capsid protein VP1

DDD: Major capsid protein VP1

EEE: Major capsid protein VP1

FFF: Major capsid protein VP1

GGG: Major capsid protein VP1

HHH: Major capsid protein VP1

III: Major capsid protein VP1

JJJ: Major capsid protein VP1

hetero molecules

304 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

AAA: Major capsid protein VP1

BBB: Major capsid protein VP1

CCC: Major capsid protein VP1

DDD: Major capsid protein VP1

EEE: Major capsid protein VP1

hetero molecules

defined by author&software
Evidence: gel filtration
152 kDa, 5 polymers

2

FFF: Major capsid protein VP1

GGG: Major capsid protein VP1

HHH: Major capsid protein VP1

III: Major capsid protein VP1

JJJ: Major capsid protein VP1

hetero molecules

defined by author&software
Evidence: gel filtration
152 kDa, 5 polymers

Unit cell

Length a, b, c (Å)	62.067, 135.717, 156.434
Angle α, β, γ (deg.)	90.000, 94.981, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	LEU	LEU	LYS	LYS	AAA	A	27 - 296	3 - 272
2	2	1	LEU	LEU	LYS	LYS	BBB	B	27 - 296	3 - 272
3	3	2	LEU	LEU	LYS	LYS	AAA	A	27 - 296	3 - 272
4	4	2	LEU	LEU	LYS	LYS	CCC	C	27 - 296	3 - 272
5	5	3	LEU	LEU	LYS	LYS	AAA	A	27 - 296	3 - 272
6	6	3	LEU	LEU	LYS	LYS	DDD	D	27 - 296	3 - 272
7	7	4	GLY	GLY	VAL	VAL	AAA	A	31 - 295	7 - 271
8	8	4	GLY	GLY	VAL	VAL	EEE	E	31 - 295	7 - 271
9	9	5	ILE	ILE	LYS	LYS	AAA	A	28 - 296	4 - 272
10	10	5	ILE	ILE	LYS	LYS	FFF	F	28 - 296	4 - 272
11	11	6	LEU	LEU	LYS	LYS	AAA	A	27 - 296	3 - 272
12	12	6	LEU	LEU	LYS	LYS	GGG	G	27 - 296	3 - 272
13	13	7	LEU	LEU	LYS	LYS	AAA	A	27 - 296	3 - 272
14	14	7	LEU	LEU	LYS	LYS	HHH	H	27 - 296	3 - 272
15	15	8	LEU	LEU	LYS	LYS	AAA	A	27 - 296	3 - 272
16	16	8	LEU	LEU	LYS	LYS	III	I	27 - 296	3 - 272
17	17	9	LEU	LEU	LYS	LYS	AAA	A	27 - 296	3 - 272
18	18	9	LEU	LEU	LYS	LYS	JJJ	J	27 - 296	3 - 272
19	19	10	LEU	LEU	LYS	LYS	BBB	B	27 - 296	3 - 272
20	20	10	LEU	LEU	LYS	LYS	CCC	C	27 - 296	3 - 272
21	21	11	LEU	LEU	LYS	LYS	BBB	B	27 - 296	3 - 272
22	22	11	LEU	LEU	LYS	LYS	DDD	D	27 - 296	3 - 272
23	23	12	GLY	GLY	SER	SER	BBB	B	31 - 294	7 - 270
24	24	12	GLY	GLY	SER	SER	EEE	E	31 - 294	7 - 270
25	25	13	ILE	ILE	LYS	LYS	BBB	B	28 - 296	4 - 272
26	26	13	ILE	ILE	LYS	LYS	FFF	F	28 - 296	4 - 272
27	27	14	LEU	LEU	ASN	ASN	BBB	B	27 - 297	3 - 273
28	28	14	LEU	LEU	ASN	ASN	GGG	G	27 - 297	3 - 273
29	29	15	LEU	LEU	LYS	LYS	BBB	B	27 - 296	3 - 272
30	30	15	LEU	LEU	LYS	LYS	HHH	H	27 - 296	3 - 272
31	31	16	LEU	LEU	ASN	ASN	BBB	B	27 - 297	3 - 273
32	32	16	LEU	LEU	ASN	ASN	III	I	27 - 297	3 - 273
33	33	17	LEU	LEU	ASN	ASN	BBB	B	27 - 297	3 - 273
34	34	17	LEU	LEU	ASN	ASN	JJJ	J	27 - 297	3 - 273
35	35	18	LEU	LEU	LYS	LYS	CCC	C	27 - 296	3 - 272
36	36	18	LEU	LEU	LYS	LYS	DDD	D	27 - 296	3 - 272
37	37	19	GLY	GLY	VAL	VAL	CCC	C	31 - 295	7 - 271
38	38	19	GLY	GLY	VAL	VAL	EEE	E	31 - 295	7 - 271
39	39	20	ILE	ILE	LYS	LYS	CCC	C	28 - 296	4 - 272
40	40	20	ILE	ILE	LYS	LYS	FFF	F	28 - 296	4 - 272
41	41	21	LEU	LEU	VAL	VAL	CCC	C	27 - 295	3 - 271
42	42	21	LEU	LEU	VAL	VAL	GGG	G	27 - 295	3 - 271
43	43	22	LEU	LEU	LYS	LYS	CCC	C	27 - 296	3 - 272
44	44	22	LEU	LEU	LYS	LYS	HHH	H	27 - 296	3 - 272
45	45	23	LEU	LEU	VAL	VAL	CCC	C	27 - 295	3 - 271
46	46	23	LEU	LEU	VAL	VAL	III	I	27 - 295	3 - 271
47	47	24	LEU	LEU	LYS	LYS	CCC	C	27 - 296	3 - 272
48	48	24	LEU	LEU	LYS	LYS	JJJ	J	27 - 296	3 - 272
49	49	25	GLY	GLY	VAL	VAL	DDD	D	31 - 295	7 - 271
50	50	25	GLY	GLY	VAL	VAL	EEE	E	31 - 295	7 - 271
51	51	26	ILE	ILE	LYS	LYS	DDD	D	28 - 296	4 - 272
52	52	26	ILE	ILE	LYS	LYS	FFF	F	28 - 296	4 - 272
53	53	27	LEU	LEU	VAL	VAL	DDD	D	27 - 295	3 - 271
54	54	27	LEU	LEU	VAL	VAL	GGG	G	27 - 295	3 - 271
55	55	28	LEU	LEU	LYS	LYS	DDD	D	27 - 296	3 - 272
56	56	28	LEU	LEU	LYS	LYS	HHH	H	27 - 296	3 - 272
57	57	29	LEU	LEU	VAL	VAL	DDD	D	27 - 295	3 - 271
58	58	29	LEU	LEU	VAL	VAL	III	I	27 - 295	3 - 271
59	59	30	LEU	LEU	VAL	VAL	DDD	D	27 - 295	3 - 271
60	60	30	LEU	LEU	VAL	VAL	JJJ	J	27 - 295	3 - 271
61	61	31	GLY	GLY	VAL	VAL	EEE	E	31 - 295	7 - 271
62	62	31	GLY	GLY	VAL	VAL	FFF	F	31 - 295	7 - 271
63	63	32	GLY	GLY	VAL	VAL	EEE	E	31 - 295	7 - 271
64	64	32	GLY	GLY	VAL	VAL	GGG	G	31 - 295	7 - 271
65	65	33	GLY	GLY	VAL	VAL	EEE	E	31 - 295	7 - 271
66	66	33	GLY	GLY	VAL	VAL	HHH	H	31 - 295	7 - 271
67	67	34	GLY	GLY	VAL	VAL	EEE	E	31 - 295	7 - 271
68	68	34	GLY	GLY	VAL	VAL	III	I	31 - 295	7 - 271
69	69	35	GLY	GLY	VAL	VAL	EEE	E	31 - 295	7 - 271
70	70	35	GLY	GLY	VAL	VAL	JJJ	J	31 - 295	7 - 271
71	71	36	ILE	ILE	ASN	ASN	FFF	F	28 - 297	4 - 273
72	72	36	ILE	ILE	ASN	ASN	GGG	G	28 - 297	4 - 273
73	73	37	ILE	ILE	LYS	LYS	FFF	F	28 - 296	4 - 272
74	74	37	ILE	ILE	LYS	LYS	HHH	H	28 - 296	4 - 272
75	75	38	ILE	ILE	ASN	ASN	FFF	F	28 - 297	4 - 273
76	76	38	ILE	ILE	ASN	ASN	III	I	28 - 297	4 - 273
77	77	39	ILE	ILE	ASN	ASN	FFF	F	28 - 297	4 - 273
78	78	39	ILE	ILE	ASN	ASN	JJJ	J	28 - 297	4 - 273
79	79	40	LEU	LEU	LYS	LYS	GGG	G	27 - 296	3 - 272
80	80	40	LEU	LEU	LYS	LYS	HHH	H	27 - 296	3 - 272
81	81	41	LEU	LEU	TYR	TYR	GGG	G	27 - 299	3 - 275
82	82	41	LEU	LEU	TYR	TYR	III	I	27 - 299	3 - 275
83	83	42	LEU	LEU	TYR	TYR	GGG	G	27 - 299	3 - 275
84	84	42	LEU	LEU	TYR	TYR	JJJ	J	27 - 299	3 - 275
85	85	43	LEU	LEU	LYS	LYS	HHH	H	27 - 296	3 - 272
86	86	43	LEU	LEU	LYS	LYS	III	I	27 - 296	3 - 272
87	87	44	LEU	LEU	LYS	LYS	HHH	H	27 - 296	3 - 272
88	88	44	LEU	LEU	LYS	LYS	JJJ	J	27 - 296	3 - 272
89	89	45	LEU	LEU	TYR	TYR	III	I	27 - 299	3 - 275
90	90	45	LEU	LEU	TYR	TYR	JJJ	J	27 - 299	3 - 275

NCS ensembles :

ID	Details
1	Local NCS retraints between domains: 1 2
2	Local NCS retraints between domains: 3 4
3	Local NCS retraints between domains: 5 6
4	Local NCS retraints between domains: 7 8
5	Local NCS retraints between domains: 9 10
6	Local NCS retraints between domains: 11 12
7	Local NCS retraints between domains: 13 14
8	Local NCS retraints between domains: 15 16
9	Local NCS retraints between domains: 17 18
10	Local NCS retraints between domains: 19 20
11	Local NCS retraints between domains: 21 22
12	Local NCS retraints between domains: 23 24
13	Local NCS retraints between domains: 25 26
14	Local NCS retraints between domains: 27 28
15	Local NCS retraints between domains: 29 30
16	Local NCS retraints between domains: 31 32
17	Local NCS retraints between domains: 33 34
18	Local NCS retraints between domains: 35 36
19	Local NCS retraints between domains: 37 38
20	Local NCS retraints between domains: 39 40
21	Local NCS retraints between domains: 41 42
22	Local NCS retraints between domains: 43 44
23	Local NCS retraints between domains: 45 46
24	Local NCS retraints between domains: 47 48
25	Local NCS retraints between domains: 49 50
26	Local NCS retraints between domains: 51 52
27	Local NCS retraints between domains: 53 54
28	Local NCS retraints between domains: 55 56
29	Local NCS retraints between domains: 57 58
30	Local NCS retraints between domains: 59 60
31	Local NCS retraints between domains: 61 62
32	Local NCS retraints between domains: 63 64
33	Local NCS retraints between domains: 65 66
34	Local NCS retraints between domains: 67 68
35	Local NCS retraints between domains: 69 70
36	Local NCS retraints between domains: 71 72
37	Local NCS retraints between domains: 73 74
38	Local NCS retraints between domains: 75 76
39	Local NCS retraints between domains: 77 78
40	Local NCS retraints between domains: 79 80
41	Local NCS retraints between domains: 81 82
42	Local NCS retraints between domains: 83 84
43	Local NCS retraints between domains: 85 86
44	Local NCS retraints between domains: 87 88
45	Local NCS retraints between domains: 89 90

#1: Protein	Major capsid protein VP1 / / Major structural protein VP1 Mass: 30230.066 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) BK polyomavirus / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P03088
#2: Chemical	... ChemComp-DMS / DIMETHYL SULFOXIDE / Dimethyl sulfoxide Mass: 78.133 Da / Num. of mol.: 23 / Source method: obtained synthetically / Formula: C₂H₆OS / Comment: DMSO, precipitant*YM
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1978 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.2 Å³/Da / Density % sol: 44.09 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / Details: 17 % PEG 3350, 0.3 M sodium formate

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04-1 / Wavelength: 0.9126 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Dec 15, 2020
Radiation	Monochromator: Si / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9126 Å / Relative weight: 1
Reflection	Resolution: 1.47→102.35 Å / Num. obs: 418028 / % possible obs: 96.6 % / Redundancy: 2.8 % / CC_1/2: 0.997 / R_merge(I) obs: 0.06 / R_pim(I) all: 0.039 / R_rim(I) all: 0.072 / Net I/σ(I): 9.2
Reflection shell	Resolution: 1.47→1.55 Å / Redundancy: 1.5 % / Mean I/σ(I) obs: 1.1 / Num. unique obs: 51986 / CC_1/2: 0.7 / R_pim(I) all: 0.387 / % possible all: 82.6

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
XDS		data reduction
Aimless		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4mj0

4mj0

Resolution: 1.474→102.35 Å / Cor.coef. F_o:F_c: 0.967 / Cor.coef. F_o:F_c free: 0.961 / SU B: 1.566 / SU ML: 0.056 / Cross valid method: FREE R-VALUE / ESU R: 0.075 / ESU R Free: 0.072
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.1971	20576	4.924 %
R_work	0.1807	397310	-
all	0.182	-	-
obs	-	417886	96.557 %

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT

Displacement parameters

B_iso mean: 21.011 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.158 Å²	0 Å²	-0.157 Å²
2-	-	-0.195 Å²	0 Å²
3-	-	-	0.064 Å²

Refinement step

Cycle: LAST / Resolution: 1.474→102.35 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20368	0	92	1978	22438

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.013	21266
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	19788
X-RAY DIFFRACTION	r_angle_refined_deg	1.637	1.648	28950
X-RAY DIFFRACTION	r_angle_other_deg	1.457	1.577	45658
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.339	5	2737
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.36	22.95	1078
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	12.158	15	3437
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	22.847	15	119
X-RAY DIFFRACTION	r_chiral_restr	0.078	0.2	2751
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	24506
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	4816
X-RAY DIFFRACTION	r_nbd_refined	0.214	0.2	3869
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.181	0.2	19973
X-RAY DIFFRACTION	r_nbtor_refined	0.168	0.2	10278
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.083	0.2	11435
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.167	0.2	1544
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.234	0.2	4
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.246	0.2	51
X-RAY DIFFRACTION	r_nbd_other	0.22	0.2	165
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.18	0.2	59
X-RAY DIFFRACTION	r_mcbond_it	1.857	2.056	10733
X-RAY DIFFRACTION	r_mcbond_other	1.857	2.056	10732
X-RAY DIFFRACTION	r_mcangle_it	2.764	3.071	13411
X-RAY DIFFRACTION	r_mcangle_other	2.764	3.071	13412
X-RAY DIFFRACTION	r_scbond_it	2.6	2.268	10533
X-RAY DIFFRACTION	r_scbond_other	2.6	2.268	10534
X-RAY DIFFRACTION	r_scangle_it	3.855	3.303	15493
X-RAY DIFFRACTION	r_scangle_other	3.855	3.303	15494
X-RAY DIFFRACTION	r_lrange_it	5.218	24.621	23313
X-RAY DIFFRACTION	r_lrange_other	5.218	24.623	23314
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.076	0.05	8057
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.068	0.05	8176
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.069	0.05	8144
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.059	0.05	7850
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.059	0.05	8140
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.065	0.05	8142
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.063	0.05	8123
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.076	0.05	8093
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.066	0.05	8132
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.078	0.05	8028
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.081	0.05	8002
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.072	0.05	7772
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.077	0.05	8100
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.068	0.05	8095
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.071	0.05	8088
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.09	0.05	8001
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.085	0.05	8075
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.076	0.05	8255
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.067	0.05	7854
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.075	0.05	8165
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.08	0.05	8224
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.055	0.05	8133
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.084	0.05	8224
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.086	0.05	8218
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.062	0.05	7950
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.069	0.05	8216
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.085	0.05	8249
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.063	0.05	8119
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.078	0.05	8301
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.078	0.05	8348
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.061	0.05	7869
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.057	0.05	7846
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.061	0.05	7829
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.072	0.05	7806
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.05	0.05	7933
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.071	0.05	8182
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.061	0.05	8123
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.077	0.05	8084
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.074	0.05	8180
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.063	0.05	8012
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.097	0.05	8218
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.088	0.05	8256
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.068	0.05	8056
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.071	0.05	8122
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.096	0.05	8247

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	AAA	X-RAY DIFFRACTION	Local ncs	0.07643	0.0501
1	2	BBB	X-RAY DIFFRACTION	Local ncs	0.07643	0.0501
2	3	AAA	X-RAY DIFFRACTION	Local ncs	0.06786	0.0501
2	4	CCC	X-RAY DIFFRACTION	Local ncs	0.06786	0.0501
3	5	AAA	X-RAY DIFFRACTION	Local ncs	0.06899	0.0501
3	6	DDD	X-RAY DIFFRACTION	Local ncs	0.06899	0.0501
4	7	AAA	X-RAY DIFFRACTION	Local ncs	0.05886	0.0501
4	8	EEE	X-RAY DIFFRACTION	Local ncs	0.05886	0.0501
5	9	AAA	X-RAY DIFFRACTION	Local ncs	0.0589	0.0501
5	10	FFF	X-RAY DIFFRACTION	Local ncs	0.0589	0.0501
6	11	AAA	X-RAY DIFFRACTION	Local ncs	0.06464	0.0501
6	12	GGG	X-RAY DIFFRACTION	Local ncs	0.06464	0.0501
7	13	AAA	X-RAY DIFFRACTION	Local ncs	0.06313	0.0501
7	14	HHH	X-RAY DIFFRACTION	Local ncs	0.06313	0.0501
8	15	AAA	X-RAY DIFFRACTION	Local ncs	0.07556	0.0501
8	16	III	X-RAY DIFFRACTION	Local ncs	0.07556	0.0501
9	17	AAA	X-RAY DIFFRACTION	Local ncs	0.06627	0.0501
9	18	JJJ	X-RAY DIFFRACTION	Local ncs	0.06627	0.0501
10	19	BBB	X-RAY DIFFRACTION	Local ncs	0.07765	0.0501
10	20	CCC	X-RAY DIFFRACTION	Local ncs	0.07765	0.0501
11	21	BBB	X-RAY DIFFRACTION	Local ncs	0.0807	0.0501
11	22	DDD	X-RAY DIFFRACTION	Local ncs	0.0807	0.0501
12	23	BBB	X-RAY DIFFRACTION	Local ncs	0.07201	0.0501
12	24	EEE	X-RAY DIFFRACTION	Local ncs	0.07201	0.0501
13	25	BBB	X-RAY DIFFRACTION	Local ncs	0.07688	0.0501
13	26	FFF	X-RAY DIFFRACTION	Local ncs	0.07688	0.0501
14	27	BBB	X-RAY DIFFRACTION	Local ncs	0.06774	0.0501
14	28	GGG	X-RAY DIFFRACTION	Local ncs	0.06774	0.0501
15	29	BBB	X-RAY DIFFRACTION	Local ncs	0.07091	0.0501
15	30	HHH	X-RAY DIFFRACTION	Local ncs	0.07091	0.0501
16	31	BBB	X-RAY DIFFRACTION	Local ncs	0.08951	0.0501
16	32	III	X-RAY DIFFRACTION	Local ncs	0.08951	0.0501
17	33	BBB	X-RAY DIFFRACTION	Local ncs	0.08521	0.0501
17	34	JJJ	X-RAY DIFFRACTION	Local ncs	0.08521	0.0501
18	35	CCC	X-RAY DIFFRACTION	Local ncs	0.07597	0.0501
18	36	DDD	X-RAY DIFFRACTION	Local ncs	0.07597	0.0501
19	37	CCC	X-RAY DIFFRACTION	Local ncs	0.06675	0.0501
19	38	EEE	X-RAY DIFFRACTION	Local ncs	0.06675	0.0501
20	39	CCC	X-RAY DIFFRACTION	Local ncs	0.07485	0.0501
20	40	FFF	X-RAY DIFFRACTION	Local ncs	0.07485	0.0501
21	41	CCC	X-RAY DIFFRACTION	Local ncs	0.08024	0.0501
21	42	GGG	X-RAY DIFFRACTION	Local ncs	0.08024	0.0501
22	43	CCC	X-RAY DIFFRACTION	Local ncs	0.05542	0.0501
22	44	HHH	X-RAY DIFFRACTION	Local ncs	0.05542	0.0501
23	45	CCC	X-RAY DIFFRACTION	Local ncs	0.08441	0.0501
23	46	III	X-RAY DIFFRACTION	Local ncs	0.08441	0.0501
24	47	CCC	X-RAY DIFFRACTION	Local ncs	0.08619	0.0501
24	48	JJJ	X-RAY DIFFRACTION	Local ncs	0.08619	0.0501
25	49	DDD	X-RAY DIFFRACTION	Local ncs	0.06164	0.0501
25	50	EEE	X-RAY DIFFRACTION	Local ncs	0.06164	0.0501
26	51	DDD	X-RAY DIFFRACTION	Local ncs	0.06943	0.0501
26	52	FFF	X-RAY DIFFRACTION	Local ncs	0.06943	0.0501
27	53	DDD	X-RAY DIFFRACTION	Local ncs	0.08495	0.0501
27	54	GGG	X-RAY DIFFRACTION	Local ncs	0.08495	0.0501
28	55	DDD	X-RAY DIFFRACTION	Local ncs	0.06304	0.0501
28	56	HHH	X-RAY DIFFRACTION	Local ncs	0.06304	0.0501
29	57	DDD	X-RAY DIFFRACTION	Local ncs	0.07778	0.0501
29	58	III	X-RAY DIFFRACTION	Local ncs	0.07778	0.0501
30	59	DDD	X-RAY DIFFRACTION	Local ncs	0.07767	0.0501
30	60	JJJ	X-RAY DIFFRACTION	Local ncs	0.07767	0.0501
31	61	EEE	X-RAY DIFFRACTION	Local ncs	0.06055	0.0501
31	62	FFF	X-RAY DIFFRACTION	Local ncs	0.06055	0.0501
32	63	EEE	X-RAY DIFFRACTION	Local ncs	0.05723	0.0501
32	64	GGG	X-RAY DIFFRACTION	Local ncs	0.05723	0.0501
33	65	EEE	X-RAY DIFFRACTION	Local ncs	0.0614	0.0501
33	66	HHH	X-RAY DIFFRACTION	Local ncs	0.0614	0.0501
34	67	EEE	X-RAY DIFFRACTION	Local ncs	0.07172	0.0501
34	68	III	X-RAY DIFFRACTION	Local ncs	0.07172	0.0501
35	69	EEE	X-RAY DIFFRACTION	Local ncs	0.0499	0.0501
35	70	JJJ	X-RAY DIFFRACTION	Local ncs	0.0499	0.0501
36	71	FFF	X-RAY DIFFRACTION	Local ncs	0.07149	0.0501
36	72	GGG	X-RAY DIFFRACTION	Local ncs	0.07149	0.0501
37	73	FFF	X-RAY DIFFRACTION	Local ncs	0.06139	0.0501
37	74	HHH	X-RAY DIFFRACTION	Local ncs	0.06139	0.0501
38	75	FFF	X-RAY DIFFRACTION	Local ncs	0.0769	0.0501
38	76	III	X-RAY DIFFRACTION	Local ncs	0.0769	0.0501
39	77	FFF	X-RAY DIFFRACTION	Local ncs	0.07385	0.0501
39	78	JJJ	X-RAY DIFFRACTION	Local ncs	0.07385	0.0501
40	79	GGG	X-RAY DIFFRACTION	Local ncs	0.06311	0.0501
40	80	HHH	X-RAY DIFFRACTION	Local ncs	0.06311	0.0501
41	81	GGG	X-RAY DIFFRACTION	Local ncs	0.09746	0.0501
41	82	III	X-RAY DIFFRACTION	Local ncs	0.09746	0.0501
42	83	GGG	X-RAY DIFFRACTION	Local ncs	0.08835	0.0501
42	84	JJJ	X-RAY DIFFRACTION	Local ncs	0.08835	0.0501
43	85	HHH	X-RAY DIFFRACTION	Local ncs	0.06803	0.0501
43	86	III	X-RAY DIFFRACTION	Local ncs	0.06803	0.0501
44	87	HHH	X-RAY DIFFRACTION	Local ncs	0.07114	0.0501
44	88	JJJ	X-RAY DIFFRACTION	Local ncs	0.07114	0.0501
45	89	III	X-RAY DIFFRACTION	Local ncs	0.09627	0.0501
45	90	JJJ	X-RAY DIFFRACTION	Local ncs	0.09627	0.0501

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.474-1.512	0.315	1225	0.323	22861	X-RAY DIFFRACTION	75.4456
1.512-1.554	0.293	1376	0.29	26484	X-RAY DIFFRACTION	89.3808
1.554-1.599	0.267	1416	0.26	27377	X-RAY DIFFRACTION	95.237
1.599-1.648	0.249	1384	0.238	27022	X-RAY DIFFRACTION	96.754
1.648-1.702	0.231	1461	0.219	26699	X-RAY DIFFRACTION	98.6305
1.702-1.762	0.224	1364	0.2	25982	X-RAY DIFFRACTION	99.0223
1.762-1.828	0.218	1339	0.192	25226	X-RAY DIFFRACTION	99.7185
1.828-1.903	0.207	1214	0.183	24247	X-RAY DIFFRACTION	99.7141
1.903-1.987	0.204	1182	0.183	23407	X-RAY DIFFRACTION	99.7444
1.987-2.084	0.196	1107	0.178	22316	X-RAY DIFFRACTION	99.8253
2.084-2.197	0.195	1078	0.175	21263	X-RAY DIFFRACTION	99.8436
2.197-2.33	0.186	971	0.166	20171	X-RAY DIFFRACTION	99.8159
2.33-2.491	0.186	936	0.163	18881	X-RAY DIFFRACTION	99.648
2.491-2.691	0.192	894	0.166	17608	X-RAY DIFFRACTION	99.8435
2.691-2.948	0.179	863	0.167	16140	X-RAY DIFFRACTION	99.6776
2.948-3.295	0.18	745	0.167	14606	X-RAY DIFFRACTION	99.5461
3.295-3.805	0.182	674	0.17	12910	X-RAY DIFFRACTION	99.8163
3.805-4.659	0.159	622	0.148	10874	X-RAY DIFFRACTION	99.5497
4.659-6.586	0.19	455	0.177	8476	X-RAY DIFFRACTION	99.7543
6.586-102.35	0.235	267	0.208	4703	X-RAY DIFFRACTION	99.4597

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